(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol

C12H19NO3 — CID 171267082

IUPAC(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1c(OC)cccc1OC
InChIInChI=1S/C12H19NO3/c1-4-8(14)12(13)11-9(15-2)6-5-7-10(11)16-3/h5-8,12,14H,4,13H2,1-3H3/t8-,12-/m1/s1
InChIKeyJXVJDQSIHBTZRG-PRHODGIISA-N
MW225.29 g/mol
LogP1.47
Rot. Bonds5

About (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol

(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol (PubChem CID 171267082) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol
PubChem CID171267082
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1c(OC)cccc1OC
InChIInChI=1S/C12H19NO3/c1-4-8(14)12(13)11-9(15-2)6-5-7-10(11)16-3/h5-8,12,14H,4,13H2,1-3H3/t8-,12-/m1/s1
InChIKeyJXVJDQSIHBTZRG-PRHODGIISA-N
XLogP1.47
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol with MolForge

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Related Compounds

(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261422
(1R,2S)-1-amino-1-(2-methoxyphenyl)butan-2-ol
CID 96622527
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171267104
4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol
CID 171268735
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171261396
1-(2,6-dimethoxyphenyl)-2-ethoxybutan-1-amine
CID 116810773
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride
CID 171271799
(1R,2S)-1-amino-1-(4-fluoro-2-methoxyphenyl)butan-2-ol
CID 171264524
(1R)-1-(2,6-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 171201163
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171261410
2-[(1S)-1-aminopropyl]-3-methoxyphenol;hydrochloride
CID 171235918
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol (CID 171267082) is (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol is CC[C@@H](O)[C@@H](N)c1c(OC)cccc1OC.
What is the InChIKey of (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol?
The InChIKey is JXVJDQSIHBTZRG-PRHODGIISA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-8(14)12(13)11-9(15-2)6-5-7-10(11)16-3/h5-8,12,14H,4,13H2,1-3H3/t8-,12-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol?
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol has a molecular weight of 225.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol is sourced from PubChem (CID 171267082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).